Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Model for the Description of Electron Correlation. A Comparison with Configuration Interaction (CISD) Results

摘要

A single and double excitation coupled cluster (CCS) method restricted to closed-shell single configuration reference functions is described in explicit detail. Some significant simplifications resulting from the restriction to closed-shell systems are exploited to achieve maximum computational efficiency. Comparisons for energetic results and computational requirements are made with the single and double excitation configuration interaction (CISD) method. The specific molecules considered include N2, H2O, H3O(+), H5O2(+), HH, and s-tetrazine (C2N4H2).